(3aS,6aS)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 627332
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cn(nc1)C)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cnn(c1)C)C(=O)O
• InChI: InChI=1S/C15H20N4O3/c1-3-4-19-10-15(14(21)22)9-18(8-12(15)13(19)20)7-11-5-16-17(2)6-11/h3,5-6,12H,1,4,7-10H2,2H3,(H,21,22)/t12-,15-/m0/s1
• InChIKey: VJKBXMHGCWSZBT-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-[(1-methylpyrazol-4-yl)methyl]-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1528652
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0599806
• LogD (pH = 7.4): -3.0682175
• Log P: -3.0591474
• 摩尔折射率: 92.0096 cm^3
• 极化性: 30.754177 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.76
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 5